4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile

C16H21NO — CID 102295297

IUPAC4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile
SMILESCOC(C)(C)/C=C/C(C)(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H21NO/c1-15(2,10-11-16(3,4)18-5)14-8-6-13(12-17)7-9-14/h6-11H,1-5H3/b11-10+
InChIKeyIUXOSFJNEUYVCT-ZHACJKMWSA-N
MW243.35 g/mol
LogP3.82
Rot. Bonds4

About 4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile

4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile (PubChem CID 102295297) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile
PubChem CID102295297
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile
SMILESCOC(C)(C)/C=C/C(C)(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H21NO/c1-15(2,10-11-16(3,4)18-5)14-8-6-13(12-17)7-9-14/h6-11H,1-5H3/b11-10+
InChIKeyIUXOSFJNEUYVCT-ZHACJKMWSA-N
XLogP3.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2,5-dimethyl-5-(methylamino)hex-3-en-2-yl]benzonitrile
CID 102295296
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4-(2-methylbutan-2-yl)benzonitrile
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4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
4-methoxy(13C)benzonitrile
CID 175991125
4-(2-methyl-3-oxobutan-2-yl)benzonitrile
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CID 117047662
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CID 115481716

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile?
The IUPAC name of 4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile (CID 102295297) is 4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile.
What is the SMILES notation for 4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile?
The canonical SMILES for 4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile is COC(C)(C)/C=C/C(C)(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile?
The InChIKey is IUXOSFJNEUYVCT-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H21NO/c1-15(2,10-11-16(3,4)18-5)14-8-6-13(12-17)7-9-14/h6-11H,1-5H3/b11-10+.
What are the key properties of 4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile?
4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-methoxy-2,5-dimethylhex-3-en-2-yl]benzonitrile is sourced from PubChem (CID 102295297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).